Relevant bibliographies by topics / Lipinski's rule

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Lipinski's rule'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Lipinski's rule"

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Walters, W. Patrick. "Going further than Lipinski's rule in drug design." Expert Opinion on Drug Discovery 7, no. 2 (2012): 99–107. http://dx.doi.org/10.1517/17460441.2012.648612.

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Ketura, Kambampaty*1 Dr. Preeti Salve2 Nurzeba Bepari3. "Virtual Screening of Physicochemical and Pharmacokinetic Parameters of Selected Bryophyllum Pinnatum Constituents." International Journal of Pharmaceutical Sciences 3, no. 1 (2025): 1850–62. https://doi.org/10.5281/zenodo.14717214.

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The aim of this study is to determine physicochemical properties and drug likeness of selected plant constituents from Bryophyllum pinnatum by computational screening and to predict pharmacokinetic properties of selected plant constituents from Bryophyllum pinnatum by computational methods. Most of the constituents obeyed Lipinski’s rule and displayed drug like properties. The same constituents where also evaluated for ADME parameters using Qik Prop module of Schrodinger molecular modeling software. Lipinski's rule of five, which is represented by a numerical value known as the drug like
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S. Hassan, A. "Mixed isatin with 3-(2-(aryl)hydrazono)acetylacetone Mn(II), Co(II) and Ni(II) complexes: antibacterial evaluation and molecular properties prediction." Bulletin of the Chemical Society of Ethiopia 34, no. 3 (2021): 533–41. http://dx.doi.org/10.4314/bcse.v34i3.9.

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The metal complexes {Ni (II), Co (II) and Mn (II)} of 3-(2-(aryl)hydrazono)acetylacetone with isatin were synthesized and screened for their in vitro antibacterial activity against four pathogenic microorganisms {two Gram‐positive and two Gram negative}. The results of antibacterial activities revealed that all the metal complexes 1-9 exhibited moderate activities. Also, Lipinski's rule of five (RO5) of the mixed ligand metal complexes were calculated by SwissADME website.
 
 KEY WORDS: Isatin, 3-(2-(Aryl)hydrazono)acetylacetone, Metal complexes, Antibacterial activities, Lipinski ru
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Aprilia, Vika, Sarmoko, Muhamad Salman Fareza, Hanif Nasiatul Baroroh, and Nur Amalia Choironi. "Evaluation of natural compounds as VEGFR-2 inhibitors for breast cancer therapy: insights from molecular docking and drug-likeness analysis." Pharmacy Reports 4, no. 2 (2024): 82. http://dx.doi.org/10.51511/pr.82.

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Breast cancer remains one of the most common cancers worldwide, with VEGFR-2 (KDR) playing a key role in tumor angiogenesis. Inhibiting VEGFR-2 is a promising therapeutic strategy. Natural compounds are increasingly studied for their potential to inhibit VEGFR-2. This study aims to assess the binding affinity of 11 natural compounds (andrographolide, alpha-mangostin, pinostrobin, pinocembrin, ethyl-p-methoxycinnamate (EPMS), xanthorrhizol, galangin, gamma-mangostin, curcumin, cinnamaldehyde, and alashanoid B) to the VEGFR-2 protein through molecular docking and Lipinski's rule analysis, identi
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Santos, Gabriela B., A. Ganesan, and Flavio S. Emery. "Oral Administration of Peptide-Based Drugs: Beyond Lipinski's Rule." ChemMedChem 11, no. 20 (2016): 2245–51. http://dx.doi.org/10.1002/cmdc.201600288.

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Khurana, Raman, Feihu Yang, Rishu Khurana, Junqiu Liu, Ehud Keinan, and Ofer Reany. "semiaza-Bambusurils are anion-specific transmembrane transporters." Chemical Communications 58, no. 19 (2022): 3150–53. http://dx.doi.org/10.1039/d2cc00144f.

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Sharma, Suraj, Nibedita Baruah Dutta, Mayurakhi Bhuyan, Babulal Das, and Gakul Baishya. "tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions." Organic & Biomolecular Chemistry 18, no. 33 (2020): 6537–48. http://dx.doi.org/10.1039/d0ob01304h.

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Hekal, Mohamed H., Paula S. Farag, Magdy M. Hemdan, Amira A. El-Sayed, Aya I. Hassaballah, and Wael M. El-Sayed. "New 1,3,4-thiadiazoles as potential anticancer agents: pro-apoptotic, cell cycle arrest, molecular modelling, and ADMET profile." RSC Advances 13, no. 23 (2023): 15810–25. http://dx.doi.org/10.1039/d3ra02716c.

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Compound 19 arrested the MCF-7 cells at the G2/M phase probably through inhibition of CDK1 and elicited apoptosis. It did not violate Lipinski's rule of five and has a low blood brain barrier penetration and high intestinal absorption.
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Masriany, Masriany, Risman Rifaldi, and Eka Sukmawaty. "Studi In Silico Senyawa Cendawan Endofit Sebagai Kandidat Obat Antiangiogenesis Hemangioma." Jurnal Ilmu Pertanian Indonesia 27, no. 1 (2022): 62–69. http://dx.doi.org/10.18343/jipi.27.1.62.

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Increasing levels of angiogenic factors such as gamma interferon (Y-IF), tumor necrosis factor-beta (TNF-β), and transforming growth factor-beta (TGF-β) are thought to be the cause of the angiogenesis process in hemangiomas. Endophytic fungi are potential in searching for new drug sources due to their antimicrobial, antifungal, and anticancer compounds. This study aimed to determine the potential and interactions of endophytic fungi as candidates for vascular endothelial growth factor receptor-2 (VEGFR-2) angiogenesis hemangiomas and apply Lipinski's rule of five to differentiate drug-like and
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Massardi, Adhie, Sandy Samsul Bahry, Nur Anindya Rahmawati, Carissa Azmi Shabirah, and Artini Pangastuti. "Bioactive Compounds from Penicillium sp. Inhibit Antiapoptotic Bcl-2, Bcl-XL and Mcl-1: An in silico Study." Molecular and Cellular Biomedical Sciences 7, no. 2 (2023): 81. http://dx.doi.org/10.21705/mcbs.v7i2.330.

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Background: Antiapoptotic Bcl-2 proteins are overexpressed in cancer cells, leading to inhibition of apoptosis and the development of therapeutic resistance. Targeting only one type of antiapoptotic protein may have limited efficacy in cancer therapy. Anticancer drugs capable of inhibiting Bcl-2, Bcl-XL and Mcl-1 simultaneously are necessary to be explored. Penicillium sp. produces various bioactive compounds with anticancer, antibacterial, and antiviral activities. The aim of this research was to determine the best bioactive compound candidates for inhibiting Bcl-2, Bcl-XL, and Mcl-1 proteins
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Dissertations / Theses on the topic "Lipinski's rule"

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Osazee, Joseph Osamudiamen. "Molecular Docking, Synthesis and Evaluation of Pyrrolo[2,1-c][1,4]benzodiazepines Derivatives as Non-β-lactam β-lactamases Inhibitors". Digital Commons @ East Tennessee State University, 2016. https://dc.etsu.edu/etd/3082.

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Our research aim was to design, synthesize, and study the competitive enzyme inhibition kinetics of pyrrolo[2,1-c][1,4]benzodiazepine (PBD) derivatives as potential non-²-lactam ²-lactamase inhibitors. All compounds (1-13) passed the Lipinski’s rule of 5 test and were docked into the active site of TEM-1 ²-lactamase. PBD derivatives 1-7 were synthesized in high yields and tested for their potency against TEM-1 and P99 ²-lactamases. Kinetic data showed that compounds 1, 4, 5, and 7 possessed inhibitory activity against TEM-1 ranging from 4-34 %. Docking results revealed significant interactive
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Book chapters on the topic "Lipinski's rule"

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Bueno, Juan. "ADMETox: Bringing Nanotechnology Closer to Lipinski’s Rule of Five." In Nanotechnology in the Life Sciences. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-43855-5_5.

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Cremer, Julian, Tuan Le, Djork-Arné Clevert, and Kristof T. Schütt. "Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand Generation." In Lecture Notes in Computer Science. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-72381-0_4.

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AbstractWe propose PoLiGenX for de novo ligand design using latent-conditioned, target-aware equivariant diffusion. Our model leverages the conditioning of the generation process on reference molecules within a protein pocket to produce shape-similar de novo ligands that can be used for target-aware hit expansion and hit optimization. The results of our study showcase the efficacy of PoLiGenX in ligand design. Docking scores indicate that the generated ligands exhibit superior binding affinity compared to the reference molecule while preserving the shape. At the same time, our model maintains
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"Lipinski's Rule." In Encyclopedia of Genetics, Genomics, Proteomics and Informatics. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-6754-9_9475.

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Singh, Raman, and Kuldeep Singh. "Lipinski’s Rule of Five." In 2-Deoxy-D-Glucose: Chemistry and Biology. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815305159124010015.

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Christopher A. Lipinski formulated a rule based on his observation that most drugs administered orally are relatively small and moderately lipophilic molecules. This rule serves as a guideline to determine whether a molecule with specific pharmacological or biological activity possesses properties that would make it a viable orally active drug in humans. Lipinski's Rule of Five functions as a powerful screening tool in the initial phases of drug discovery, enabling researchers to pick molecules with ideal attributes for subsequent development and testing.
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Barret, Roland. "Lipinski’s Rule of Five." In Therapeutical Chemistry. Elsevier, 2018. http://dx.doi.org/10.1016/b978-1-78548-288-5.50006-8.

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de Castro, Débora Marco, and Luiz Frederico Motta. "IN SILICO EVALUATION OF THE ENVIRONMENTAL, HUMAN AND PHARMACOKINETIC TOXICITY OF THE VETERINARY ANTIBIOTIC CEFQUINOMA." In Science and Connections: The Interdependence of Disciplines. Seven Editora, 2024. https://doi.org/10.56238/sevened2024.037-108.

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The research developed in this work evaluated, through in silico methodologies, the environmental and human toxicity, the human oral bioavailability and pharmacokinetic parameters for the veterinary antibiotic Cefquinoma. Cefquinoma is a broad-spectrum antibiotic, classified as a fourth-generation cephalosporin. Currently, its use is intended for the treatment of clinical mastitis in lactating cows, caused by bacteria sensitive to it. Currently, the economic losses arising from the pathology result in several additional costs, such as a decrease in production and loss of the animal. Water and
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Sapra, Bharti, Mohit Motiwale, Himanshu Verma, and Om Silakari. "3 The utilization of descriptors in convoluted Lipinski’s rule of five." In Computational Drug Delivery. De Gruyter, 2024. http://dx.doi.org/10.1515/9783111208671-003.

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Prasanth, D. S. N. B. K., Risy Namratha Jamullamudi, and Suneetha Achanti. "Evaluation of In-Silico and In-Vitro Anthelmintic Activity of Heydotis Aspera (Heyne ex Roth) Using Pheretima Posthuma." In Current Trends in Drug Discovery, Development and Delivery (CTD4-2022). Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/9781837671090-00113.

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Hedyotis aspera (H. aspera) is known to help people with diabetes because it is rich in nutrients and has other health benefits. However, their mechanisms of action are not precise. To tickle this issue, network pharmacology has been used to identify compounds that could be used to treat this problem. GC-MS was used to investigate the compounds in Hedyotis aspera, and Lipinski’s rule was used to screen the compounds. A molecular docking study was conducted to assess the affinity between compounds and genes. Genes related to the compounds and TY2DM targets were extracted, and Venn diagrams were
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Kumar Gupta, Ajay, and Sanmati Kumar Jain. "DESIGNING AND DOCKING STUDIES OF ARYL BIOISOSTERES OF ENZALUTAMIDE FOR PROSTATE CANCER THERAPY." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 12. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs12p2ch5.

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Cancer is a major health problem throughout the world. Androgens like testosterone and dihydrotestosterone are essential for the growth and development of the prostate gland. Androgenic receptors are overexpressed, which promotes the progression of prostate cancer (PC) therefore, androgenic receptors are a key target in the therapy of PC. A non-steroidal antiandrogen drug called enzalutamide (ENZ) is used to treat PC; however, it also causes toxicities such as cardiovascular toxicity, acute myocarditis, hypertension, and seizures. The study's goal is to use a bioisosteric approach to replace t
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Kadam, Mangal S., and Burra V. L. S. Prasad. "In Silico Screening, Analysis and Design of Potential Inhibitors Against RsmD for Treating Tuberculosis." In Current Trends in Drug Discovery, Development and Delivery (CTD4-2022). Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/9781837671090-00155.

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Mycobacterium tuberculosis (M.tb) causes TB and has ever since remained as a major global health burden because of increased rate of antibiotic resistance, an alert raised by WHO. RsmD is involved in the proper functioning of protein translation and protecting the organism (parasite) from drug action through methylation which is one of the most common epigenetic modifications adopted by the parasite referred to as drug resistance. Hence, targeting (RsmD) gives the opportunity to kill two-birds-with-one-stone: a) antibiotic role of drug and b) Anti-drug resistance. To discover the potential lea
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Conference papers on the topic "Lipinski's rule"

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Lonika, Charistika, Dono Indarto, and Amelya Augusthina Ayusari. "Roseoside from Lemon Fruits (<i>Citrus limon)</i> as a Potential Inhibitor of Cluster of Differentiation 36 for Obesity Treatment." In 8th International Conference on Advanced Material for Better Future. Trans Tech Publications Ltd, 2025. https://doi.org/10.4028/p-vo3mlu.

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Obesity is a global health problem that prevalence has increased in the last decade. Triglycerides are the main fat component in daily food intake, which can be absorbed directly into the enterocytes through Cluster of Differentiation (CD) 36 transporter protein. Glucagon-like peptide 1 receptor agonist (semaglutide) has recently been approved for obesity treatment, but this medicine has some side effects in the gastrointestinal tract. Administration of Lactobacillus-fermented lemon juice reduced serum triglyceride levels and body weight (BW) of obese rats but it is not related to the action o
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Mitra, Debanjan, and Pradeep K. Mohapatra. "Effect of natural compounds to inhibit human respiratory syncytial virus." In 7th GoGreen Summit 2021. Technoarete, 2021. http://dx.doi.org/10.36647/978-93-92106-02-6.18.

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Current COVID-19 effects are forcing us to think about other deadly viral diseases. Respiratory syncytial virus (RSV) is one of them. Every year thousands of children lost their lives due to respiratory diseases which are occurred by this RSV. Nowadays, bioactive compounds show an enormous effect on many deadly diseases and show excellent therapeutic effects. In this study, we have identified five bioactive compounds from the plant which will be used in the treatment of RSV. Molecular docking on the protein was done by Autodock. Hydrogen was added and routable bonds were fixed in the preparati
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Ungur, Nicon, Aurelian Gulea, and Tatiana Erhan. "Synthesis and study of the same hydrazincarbothioamides as privilege pharmacophores in pharmacology." In Scientific seminar with international participation "New frontiers in natural product chemistry". Institute of Chemistry, Republic of Moldova, 2023. http://dx.doi.org/10.19261/nfnpc.2023.ab05.

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Hydrazinecarbothioamides represent a privileged class of pharmacophores in pharmacology, thanks to an impressive number of derivatives that exhibit outstanding antimicrobial, anticancer and antifungal properties [1]. The presence of electron donor atoms such as N(nitrogen) and S(sulfur) substantially widen the spectrum of use. In the framework of theoretical studies on the structure of biologically active compounds with valuable properties were highlighted following common structural elements such as substitution of a hydrogen atom from the nitrogen atom (N) with the benzene ring, the introduc
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Živković, Marijana B., Srđan J. Tufegdžić, Sandra B. Šegan, Neda O. Đorđević, and Dušan Sladić. "IN SILICO DRUG-LIKENESS OF STEROIDAL THIAZOLIDIN-4-ONES." In 8th Workshop Food and Drug Safety and Qualit. Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia, 2024. http://dx.doi.org/10.46793/8fdsq.pc7mz.

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In silico assessment of drug-likeness of 15 steroidal mono- and bis-thiazolidinones was performed. Androstrane (1−5) and progesterone types (6) mono-derivatives had no violations of Lipinski’s rule of five, while bis-derivatives had slightly higher molecular masses than 500 Da, and cholestane derivatives (8−9) showed high lipophilicity and Caco-2 permeability. All examined compounds showed great intestinal absorption potential.
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Kuşçu, Anıl, and Mehmet Sarigül. "Comparison of Machine Learning Methods in Assessing Druglikeness of Chemical Molecules: Example of Lipinski Descriptors and Lipinski Rules." In 2024 32nd Signal Processing and Communications Applications Conference (SIU). IEEE, 2024. http://dx.doi.org/10.1109/siu61531.2024.10601132.

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Krunić, Mihajlo J., Jelena Z. Penjišević, Slađana Kostić-Rajačić, Vladimir B. Šukalović, Deana B. Andrić, and Ivana I. Jevtić. "Pyrazole/tacrine derivatives as potential cholinesterase inhibitors." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.567k.

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Two new tacrine/pyrazole conjugates were designed, synthesized, and pharmacologically evaluated for their inhibitory activity toward acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). A scalable and cost-efficient synthetic route was developed, and key reaction steps for the synthesis of compounds 4a,b were nucleophilic substitution of α-aroylketene dithioacetals with tacrine intermediates, followed by cyclocondensation of respective N,S-acetals with hydrazine hydrate. The preliminary pharmacological evaluation revealed high inhibitory activities of 4a,b toward AChE (180 and 259 nM
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Lazić, Anita, Ivana Đorđević, Kristina Gak Simić та ін. "Correlation of structure and potential pharmacological activity of spirohidantoins derived from α-Tetralone". У 37th International Congress on Process Industry. SMEITS, 2024. http://dx.doi.org/10.24094/ptk.024.279.

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Hydantoin is a nonaromatic five-membered heterocycle, which is considered a valuable, privileged scaffold in medicinal chemistry. The importance of the hydantoin scaffold in drug dis-covery has been reinforced by several medicines in clinical use, such as anticonvulsants (phenyto-in), antibiotics (nitrofurantoin), anticancer drugs (enzalutamide) and keratolytics (allantoin). To design new potentially pharmacologically active compounds, six spirohydantoin derivatives were synthetized and fully characterized by determination of the melting points, elemental analysis, FT-IR, 1H and 13C NMR spectr
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Nedeljković, Nikola V., Vladimir D. Dobričić, Marina Ž. Mijajlović, et al. "„IN SILICO“ PREDICTION OF PHARMACOKINETIC PROPERTIES AND DRUGLIKENESS OF NOVEL THIOUREA DERIVATIVES OF NAPROXEN." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.371n.

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Masking the carboxyl group of naproxen with other functional groups may be a promising strategy to decrease its gastrointestinal toxicity. Thiourea moiety has been described as an important pharmacophore in a variety of pharmacologically active compounds, including anti-inflammatory, antiviral, anticancer, hypoglycemic and antimicrobial agents. Our research group has previously designed twenty novel thiourea derivatives of naproxen, containing amino acids (glycine, L-alanine, β-alanine, L-valine and L-phenylalanine – compounds 1,2,3,4 and 5, respectively), their methyl (6–10) and ethyl esters
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Damayanti, Dini Sri, and Annisa Iktiarani. "Chorogenic Acid, Dehydrocarpaine I and D1 Alpha Tocopherol from Papaya Leaves (Papaya Carica) as an Anti-Inflammatory Candidate That Inhibits TNF Alpha Receptors." In 7th International Students Science Congress. Izmir International guest Students Association, 2023. http://dx.doi.org/10.52460/issc.2023.049.

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Introduction. TNF alpha is a significant mediator that plays a role in acute and chronic inflammatory processes or chronic that induces cell apoptosis. Papaya leaves have anti-inflammatory effects, but the mechanism is not yet known with certainty. The study aimed to predict the mechanism of action of active compounds of papaya leaves as anti-inflammatory through the mechanism of death receptor (1DOG) / TNF receptors family inhibiting in insilico method. In addition, the study aims to determine the solubility, pharmacokinetics, and toxicity of active compounds insilico. Methods. Computational
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